(3E)-3-[[5,7-bis(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C19H22N6O2 — CID 58314229

IUPAC(3E)-3-[[5,7-bis(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NCC4CC4)cc(NCC4CC4)nc23)C(=O)N1
InChIInChI=1S/C19H22N6O2/c26-17-6-13(19(27)24-17)5-14-10-22-25-16(21-9-12-3-4-12)7-15(23-18(14)25)20-8-11-1-2-11/h5,7,10-12,21H,1-4,6,8-9H2,(H,20,23)(H,24,26,27)/b13-5+
InChIKeyWEGJPOAONHIHDB-WLRTZDKTSA-N
MW366.43 g/mol
LogP1.80
Rot. Bonds7

About (3E)-3-[[5,7-bis(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[5,7-bis(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314229) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is (3E)-3-[[5,7-bis(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[5,7-bis(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314229
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name(3E)-3-[[5,7-bis(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NCC4CC4)cc(NCC4CC4)nc23)C(=O)N1
InChIInChI=1S/C19H22N6O2/c26-17-6-13(19(27)24-17)5-14-10-22-25-16(21-9-12-3-4-12)7-15(23-18(14)25)20-8-11-1-2-11/h5,7,10-12,21H,1-4,6,8-9H2,(H,20,23)(H,24,26,27)/b13-5+
InChIKeyWEGJPOAONHIHDB-WLRTZDKTSA-N
XLogP1.80
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[5,7-bis(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[5,7-bis(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58314229) is (3E)-3-[[5,7-bis(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[5,7-bis(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[5,7-bis(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NCC4CC4)cc(NCC4CC4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[5,7-bis(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is WEGJPOAONHIHDB-WLRTZDKTSA-N. The full InChI is InChI=1S/C19H22N6O2/c26-17-6-13(19(27)24-17)5-14-10-22-25-16(21-9-12-3-4-12)7-15(23-18(14)25)20-8-11-1-2-11/h5,7,10-12,21H,1-4,6,8-9H2,(H,20,23)(H,24,26,27)/b13-5+.
What are the key properties of (3E)-3-[[5,7-bis(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[5,7-bis(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 366.43 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5,7-bis(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).